7-[(E)-5-[(3R)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]chromen-2-one
PubChem CID: 44457243
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| Compound Synonyms | CHEMBL272886 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 645.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 7-[(E)-5-[(3R)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C24H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XXKXCRGLMFAXTK-CLBZZUMNSA-N |
| Fcsp3 | 0.4583333333333333 |
| Logs | -5.566 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.087 |
| Compound Name | 7-[(E)-5-[(3R)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]chromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 382.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 382.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.3540857142857154 |
| Inchi | InChI=1S/C24H30O4/c1-16(5-10-20-17(2)6-11-22(25)24(20,3)4)13-14-27-19-9-7-18-8-12-23(26)28-21(18)15-19/h7-9,12-13,15,20,22,25H,2,5-6,10-11,14H2,1,3-4H3/b16-13+/t20?,22-/m1/s1 |
| Smiles | C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/CCC3C(=C)CC[C@H](C3(C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Assafoetida (Plant) Rel Props:Source_db:cmaup_ingredients